N'-(3-bromo-1H-indole-2-carbonyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide

C21H18BrN5O3 — CID 55915072

IUPACN'-(3-bromo-1H-indole-2-carbonyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide
SMILESCC(C)n1nc(C(=O)NNC(=O)c2[nH]c3ccccc3c2Br)c2ccccc2c1=O
InChIInChI=1S/C21H18BrN5O3/c1-11(2)27-21(30)13-8-4-3-7-12(13)17(26-27)19(28)24-25-20(29)18-16(22)14-9-5-6-10-15(14)23-18/h3-11,23H,1-2H3,(H,24,28)(H,25,29)
InChIKeyYROOYMXZHBETPB-UHFFFAOYSA-N
MW468.31 g/mol
LogP3.30
Rot. Bonds3

About N'-(3-bromo-1H-indole-2-carbonyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide

N'-(3-bromo-1H-indole-2-carbonyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide (PubChem CID 55915072) has the molecular formula C21H18BrN5O3 and a molecular weight of 468.31 g/mol. Its IUPAC name is N'-(3-bromo-1H-indole-2-carbonyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide.

Molecular Properties

Compound NameN'-(3-bromo-1H-indole-2-carbonyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide
PubChem CID55915072
Molecular FormulaC21H18BrN5O3
Molecular Weight468.31 g/mol
Exact Mass467.06
IUPAC NameN'-(3-bromo-1H-indole-2-carbonyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide
SMILESCC(C)n1nc(C(=O)NNC(=O)c2[nH]c3ccccc3c2Br)c2ccccc2c1=O
InChIInChI=1S/C21H18BrN5O3/c1-11(2)27-21(30)13-8-4-3-7-12(13)17(26-27)19(28)24-25-20(29)18-16(22)14-9-5-6-10-15(14)23-18/h3-11,23H,1-2H3,(H,24,28)(H,25,29)
InChIKeyYROOYMXZHBETPB-UHFFFAOYSA-N
XLogP3.30
TPSA108.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.31
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-(2,3-dimethylbenzoyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide
CID 55341302
4-oxo-N-phenyl-3-propan-2-ylphthalazine-1-carboxamide
CID 2598592
N'-[2-(2-methylphenyl)acetyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide
CID 27566475
N-[3-methyl-1-oxo-1-[2-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)hydrazinyl]butan-2-yl]acetamide
CID 42888349
N'-(4,5-dichloro-6-methylpyridine-3-carbonyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide
CID 71914401
dimethyl-[2-[[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]carbamothioylamino]ethyl]azanium
CID 8747223
N'-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)benzo[f]quinoline-5-carbohydrazide
CID 55786854
N'-[4-(methylsulfanylmethyl)benzoyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide
CID 35767608
N'-(5-chloro-2-methoxybenzoyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide
CID 26874893
N-[(4-fluorophenyl)methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 2592153
1-[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]-3-prop-2-enylthiourea
CID 8747100
N-(4-methylphenyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 2664740

Frequently Asked Questions

What is the IUPAC name of N'-(3-bromo-1H-indole-2-carbonyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide?
The IUPAC name of N'-(3-bromo-1H-indole-2-carbonyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide (CID 55915072) is N'-(3-bromo-1H-indole-2-carbonyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide.
What is the SMILES notation for N'-(3-bromo-1H-indole-2-carbonyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide?
The canonical SMILES for N'-(3-bromo-1H-indole-2-carbonyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide is CC(C)n1nc(C(=O)NNC(=O)c2[nH]c3ccccc3c2Br)c2ccccc2c1=O.
What is the InChIKey of N'-(3-bromo-1H-indole-2-carbonyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide?
The InChIKey is YROOYMXZHBETPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN5O3/c1-11(2)27-21(30)13-8-4-3-7-12(13)17(26-27)19(28)24-25-20(29)18-16(22)14-9-5-6-10-15(14)23-18/h3-11,23H,1-2H3,(H,24,28)(H,25,29).
What are the key properties of N'-(3-bromo-1H-indole-2-carbonyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide?
N'-(3-bromo-1H-indole-2-carbonyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide has a molecular weight of 468.31 g/mol, XLogP of 3.30, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-bromo-1H-indole-2-carbonyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide is sourced from PubChem (CID 55915072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).